# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20150611ema_p
_database_code_depnum_ccdc_archive 'CCDC 1435022'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C61 H44 Cl3 N7 O11'
_chemical_formula_moiety         'C61 H44 Cl3 N7 O11'
_chemical_formula_weight         1157.42
_chemical_melting_point          547
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.617(11)
_cell_length_b                   16.200(19)
_cell_length_c                   37.85(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5897(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7984
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392.00
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.998

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            25878
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_theta_max         26.767
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11534
_reflns_number_gt                4188
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2332
_refine_ls_R_factor_gt           0.1267
_refine_ls_wR_factor_ref         0.2814
_refine_ls_wR_factor_gt          0.2376
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11534
_refine_ls_number_parameters     747
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.15(18)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl71 Cl 0.4891(8) 0.6780(3) 0.03149(15) 0.156(3) Uani 1 4 d . . .
Cl72 Cl 0.5142(10) 0.8004(4) 0.08777(15) 0.201(4) Uani 1 4 d . . .
Cl73 Cl 0.2437(8) 0.7425(4) 0.0659(3) 0.214(4) Uani 1 4 d . . .
O1 O 0.7294(9) 0.2710(5) 0.08262(19) 0.054(2) Uani 1 4 d . . .
O2 O 1.0104(10) 0.1583(5) 0.0368(2) 0.063(2) Uani 1 4 d . . .
O3 O 1.1239(16) -0.1128(7) 0.2133(3) 0.130(5) Uani 1 4 d . . .
O4 O 1.1298(10) -0.2009(6) 0.3415(2) 0.069(3) Uani 1 4 d . . .
O5 O 1.0002(11) -0.1330(5) 0.3815(3) 0.078(3) Uani 1 4 d . . .
O6 O 0.7391(10) 0.1248(4) 0.3457(2) 0.059(2) Uani 1 4 d . . .
O7 O 0.3731(10) 0.4747(6) 0.2203(2) 0.072(3) Uani 1 4 d . . .
O8 O 0.5834(9) 0.4146(5) 0.1447(2) 0.057(2) Uani 1 4 d . . .
O9 O 0.9616(13) -0.2109(7) 0.1043(3) 0.098(4) Uani 1 4 d . . .
O10 O 0.7531(10) 0.7643(5) 0.3302(2) 0.073(3) Uani 1 4 d . . .
O61 O 0.7987(11) 0.1451(6) 0.2040(2) 0.073(3) Uani 1 4 d . . .
N1 N 0.9442(11) 0.1619(6) 0.0966(3) 0.056(3) Uani 1 4 d . . .
N2 N 1.0204(10) 0.0896(5) 0.1478(3) 0.046(2) Uani 1 4 d . . .
N3 N 1.0751(11) 0.0238(6) 0.2017(3) 0.058(3) Uani 1 4 d . . .
N4 N 1.0505(14) -0.1416(7) 0.3505(3) 0.071(3) Uani 1 4 d . . .
N5 N 0.7470(11) 0.1696(6) 0.2868(3) 0.052(3) Uani 1 4 d . . .
N6 N 0.6391(10) 0.2729(6) 0.2529(3) 0.048(2) Uani 1 4 d . . .
N7 N 0.5389(10) 0.3713(6) 0.2144(3) 0.055(3) Uani 1 4 d . . .
C1 C 0.5497(13) 0.3710(8) 0.0700(3) 0.052(3) Uani 1 4 d . . .
C2 C 0.4067(14) 0.3864(7) 0.0597(3) 0.048(3) Uani 1 4 d . . .
C3 C 0.3446(14) 0.4692(9) 0.0607(3) 0.060(4) Uani 1 4 d . . .
C4 C 0.2070(17) 0.4870(9) 0.0493(4) 0.082(5) Uani 1 4 d . . .
C5 C 0.1203(15) 0.4222(8) 0.0340(4) 0.068(4) Uani 1 4 d . . .
C6 C 0.1779(14) 0.3420(8) 0.0329(3) 0.056(4) Uani 1 4 d . . .
C7 C 0.3150(14) 0.3221(9) 0.0458(3) 0.060(4) Uani 1 4 d . . .
C8 C 0.3704(15) 0.2370(8) 0.0463(3) 0.062(4) Uani 1 4 d . . .
C9 C 0.5050(14) 0.2196(7) 0.0589(3) 0.047(3) Uani 1 4 d . . .
C10 C 0.5933(13) 0.2876(8) 0.0703(3) 0.049(3) Uani 1 4 d . . .
C11 C 0.8272(14) 0.2551(7) 0.0537(3) 0.061(4) Uani 1 4 d . . .
C12 C 0.9361(15) 0.1840(7) 0.0616(3) 0.051(3) Uani 1 4 d . . .
C13 C 1.0338(12) 0.0966(7) 0.1126(3) 0.047(3) Uani 1 4 d . . .
C14 C 1.120(2) 0.0474(10) 0.0917(4) 0.100(6) Uani 1 4 d . . .
C15 C 1.1977(17) -0.0168(11) 0.1094(5) 0.102(6) Uani 1 4 d . . .
C16 C 1.1962(15) -0.0202(10) 0.1470(4) 0.082(5) Uani 1 4 d . . .
C17 C 1.0961(13) 0.0283(7) 0.1647(4) 0.051(3) Uani 1 4 d . . .
C18 C 1.0845(16) -0.0437(10) 0.2241(4) 0.068(4) Uani 1 4 d . . .
C19 C 1.0373(15) -0.0286(7) 0.2616(3) 0.057(4) Uani 1 4 d . . .
C20 C 0.9439(14) 0.0355(7) 0.2710(4) 0.060(4) Uani 1 4 d . . .
C21 C 0.8885(13) 0.0481(7) 0.3062(3) 0.043(3) Uani 1 4 d . . .
C22 C 0.9341(14) -0.0101(8) 0.3318(3) 0.060(4) Uani 1 4 d . . .
C23 C 1.0182(14) -0.0761(7) 0.3228(3) 0.049(3) Uani 1 4 d . . .
C24 C 1.0718(14) -0.0878(8) 0.2893(3) 0.057(4) Uani 1 4 d . . .
C25 C 0.7841(13) 0.1174(7) 0.3151(3) 0.047(3) Uani 1 4 d . . .
C26 C 0.6468(14) 0.2398(8) 0.2865(4) 0.061(4) Uani 1 4 d . . .
C27 C 0.5777(14) 0.2681(9) 0.3174(3) 0.062(4) Uani 1 4 d . . .
C28 C 0.4909(16) 0.3349(9) 0.3134(3) 0.074(4) Uani 1 4 d . . .
C29 C 0.4778(15) 0.3746(8) 0.2795(3) 0.061(4) Uani 1 4 d . . .
C30 C 0.5488(13) 0.3380(8) 0.2501(3) 0.050(3) Uani 1 4 d . . .
C31 C 0.4536(14) 0.4339(8) 0.2018(4) 0.059(4) Uani 1 4 d . . .
C32 C 0.4548(12) 0.4512(7) 0.1609(3) 0.056(3) Uani 1 4 d . . .
C33 C 0.6491(14) 0.4644(8) 0.1183(3) 0.056(3) Uani 1 4 d . . .
C34 C 0.7235(14) 0.5401(8) 0.1304(3) 0.056(3) Uani 1 4 d . . .
C35 C 0.7948(15) 0.5843(8) 0.1044(3) 0.059(4) Uani 1 4 d . . .
C36 C 0.8029(13) 0.5613(7) 0.0683(3) 0.047(3) Uani 1 4 d . . .
C37 C 0.8785(14) 0.6076(8) 0.0414(4) 0.064(4) Uani 1 4 d . . .
C38 C 0.8778(14) 0.5870(8) 0.0050(4) 0.067(4) Uani 1 4 d . . .
C39 C 0.7915(15) 0.5179(8) -0.0061(3) 0.062(4) Uani 1 4 d . . .
C40 C 0.7150(14) 0.4710(7) 0.0184(3) 0.055(3) Uani 1 4 d . . .
C41 C 0.7203(13) 0.4900(7) 0.0557(3) 0.048(3) Uani 1 4 d . . .
C42 C 0.6420(13) 0.4421(7) 0.0835(3) 0.045(3) Uani 1 4 d . . .
C43 C 0.5586(15) 0.1342(9) 0.0619(3) 0.066(4) Uani 1 4 d . . .
C44 C 0.6247(15) 0.0689(8) 0.0684(3) 0.057(3) Uani 1 4 d . . .
C45 C 0.7063(15) -0.0044(8) 0.0780(4) 0.065(4) Uani 1 4 d . . .
C46 C 0.7717(18) -0.0537(8) 0.0508(4) 0.082(5) Uani 1 4 d . . .
C47 C 0.8599(18) -0.1236(9) 0.0608(4) 0.089(5) Uani 1 4 d . . .
C48 C 0.8715(17) -0.1391(10) 0.0979(4) 0.079(5) Uani 1 4 d . . .
C49 C 0.8112(16) -0.0939(8) 0.1251(4) 0.072(4) Uani 1 4 d . . .
C50 C 0.7281(16) -0.0221(8) 0.1142(4) 0.075(4) Uani 1 4 d . . .
C51 C 0.9900(19) -0.2282(9) 0.1421(4) 0.103(6) Uani 1 4 d . . .
C52 C 0.7171(14) 0.5694(8) 0.1669(4) 0.059(4) Uani 1 4 d . . .
C53 C 0.7111(15) 0.5984(8) 0.1963(3) 0.058(4) Uani 1 4 d . . .
C54 C 0.7141(16) 0.6421(8) 0.2317(3) 0.057(4) Uani 1 4 d . . .
C55 C 0.6247(15) 0.6206(9) 0.2596(4) 0.068(4) Uani 1 4 d . . .
C56 C 0.6317(14) 0.6577(8) 0.2935(3) 0.058(4) Uani 1 4 d . . .
C57 C 0.7348(17) 0.7220(9) 0.2991(3) 0.063(4) Uani 1 4 d . . .
C58 C 0.8237(18) 0.7424(9) 0.2715(4) 0.086(5) Uani 1 4 d . . .
C59 C 0.8151(16) 0.7056(10) 0.2384(4) 0.081(5) Uani 1 4 d . . .
C60 C 0.6745(18) 0.7407(9) 0.3610(3) 0.092(6) Uani 1 4 d . . .
C71 C 0.435(2) 0.7087(10) 0.0736(3) 0.132(10) Uani 1 4 d . . .
H1 H 0.89035 0.18938 0.11124 0.0675 Uiso 1 4 calc R . .
H3 H 1.05272 0.0707 0.21194 0.0694 Uiso 1 4 calc R . .
H3A H 0.39968 0.51345 0.06934 0.0724 Uiso 1 4 calc R . .
H4 H 0.17112 0.54132 0.05173 0.0987 Uiso 1 4 calc R . .
H5A H 0.02964 0.43343 0.02524 0.0812 Uiso 1 4 calc R . .
H5 H 0.7887 0.15932 0.26662 0.0623 Uiso 1 4 calc R . .
H6 H 0.12342 0.29877 0.02304 0.0677 Uiso 1 4 calc R . .
H7 H 0.59453 0.34858 0.19867 0.0656 Uiso 1 4 calc R . .
H8 H 0.31387 0.193 0.03797 0.0742 Uiso 1 4 calc R . .
H11A H 0.87859 0.30661 0.04847 0.0731 Uiso 1 4 calc R . .
H11B H 0.77363 0.24014 0.03229 0.0731 Uiso 1 4 calc R . .
H14 H 1.12801 0.05596 0.06699 0.1195 Uiso 1 4 calc R . .
H15 H 1.24882 -0.05629 0.09609 0.1225 Uiso 1 4 calc R . .
H16 H 1.26009 -0.05372 0.15968 0.0979 Uiso 1 4 calc R . .
H20 H 0.91565 0.07274 0.25297 0.0721 Uiso 1 4 calc R . .
H22 H 0.90604 -0.00353 0.35574 0.0718 Uiso 1 4 calc R . .
H24 H 1.13027 -0.1337 0.2844 0.0688 Uiso 1 4 calc R . .
H27 H 0.59076 0.24221 0.33964 0.0749 Uiso 1 4 calc R . .
H28 H 0.4394 0.35485 0.33304 0.0882 Uiso 1 4 calc R . .
H29 H 0.42401 0.42331 0.27677 0.0736 Uiso 1 4 calc R . .
H32A H 0.37122 0.42651 0.14988 0.0674 Uiso 1 4 calc R . .
H32B H 0.4528 0.51143 0.15659 0.0674 Uiso 1 4 calc R . .
H35 H 0.84129 0.63336 0.11139 0.0709 Uiso 1 4 calc R . .
H37 H 0.93116 0.65422 0.04861 0.0768 Uiso 1 4 calc R . .
H38 H 0.93189 0.61716 -0.01153 0.0803 Uiso 1 4 calc R . .
H39 H 0.78672 0.50413 -0.03048 0.0745 Uiso 1 4 calc R . .
H40 H 0.6593 0.42636 0.01037 0.0660 Uiso 1 4 calc R . .
H46 H 0.75757 -0.04078 0.02661 0.0989 Uiso 1 4 calc R . .
H47 H 0.90632 -0.15662 0.04374 0.1062 Uiso 1 4 calc R . .
H49 H 0.8229 -0.10854 0.14927 0.0862 Uiso 1 4 calc R . .
H50 H 0.68858 0.01293 0.13169 0.0899 Uiso 1 4 calc R . .
H51A H 0.90296 -0.24287 0.15404 0.1237 Uiso 1 4 calc R . .
H51B H 1.02999 -0.17908 0.15325 0.1237 Uiso 1 4 calc R . .
H51C H 1.05571 -0.27425 0.14398 0.1237 Uiso 1 4 calc R . .
H55 H 0.55635 0.57926 0.25559 0.0817 Uiso 1 4 calc R . .
H56 H 0.57096 0.64099 0.31199 0.0691 Uiso 1 4 calc R . .
H58 H 0.89312 0.78313 0.27542 0.1032 Uiso 1 4 calc R . .
H59 H 0.87642 0.72255 0.22011 0.0967 Uiso 1 4 calc R . .
H60A H 0.69273 0.68254 0.36653 0.1107 Uiso 1 4 calc R . .
H60B H 0.57507 0.74828 0.35641 0.1107 Uiso 1 4 calc R . .
H60C H 0.70238 0.7751 0.3811 0.1107 Uiso 1 4 calc R . .
H61 H 0.764(17) 0.199(5) 0.212(4) 0.1266 Uiso 1 4 d . . .
H62 H 0.799(17) 0.133(9) 0.1790(13) 0.1266 Uiso 1 4 d . . .
H71 H 0.44268 0.66342 0.09146 0.1586 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl71 C71 1.751(15) yes . .
Cl72 C71 1.753(19) yes . .
Cl73 C71 1.94(2) yes . .
O1 C10 1.416(15) yes . .
O1 C11 1.466(15) yes . .
O2 C12 1.250(15) yes . .
O3 C18 1.25(2) yes . .
O4 N4 1.273(15) yes . .
O5 N4 1.274(16) yes . .
O6 C25 1.241(15) yes . .
O7 C31 1.237(16) yes . .
O8 C32 1.502(15) yes . .
O8 C33 1.431(15) yes . .
O9 C48 1.47(2) yes . .
O9 C51 1.482(19) yes . .
O10 C57 1.372(16) yes . .
O10 C60 1.443(17) yes . .
N1 C12 1.374(16) yes . .
N1 C13 1.493(15) yes . .
N2 C13 1.345(16) yes . .
N2 C17 1.387(15) yes . .
N3 C17 1.415(17) yes . .
N3 C18 1.388(18) yes . .
N4 C23 1.524(17) yes . .
N5 C25 1.411(16) yes . .
N5 C26 1.490(17) yes . .
N6 C26 1.384(17) yes . .
N6 C30 1.369(16) yes . .
N7 C30 1.459(15) yes . .
N7 C31 1.389(16) yes . .
C1 C2 1.450(18) yes . .
C1 C10 1.414(18) yes . .
C1 C42 1.542(17) yes . .
C2 C3 1.469(19) yes . .
C2 C7 1.463(18) yes . .
C3 C4 1.42(2) yes . .
C4 C5 1.46(2) yes . .
C5 C6 1.414(19) yes . .
C6 C7 1.443(19) yes . .
C7 C8 1.478(19) yes . .
C8 C9 1.408(19) yes . .
C9 C10 1.457(18) yes . .
C9 C43 1.480(19) yes . .
C11 C12 1.585(18) yes . .
C13 C14 1.40(2) yes . .
C14 C15 1.44(2) yes . .
C15 C16 1.43(2) yes . .
C16 C17 1.412(19) yes . .
C18 C19 1.510(18) yes . .
C19 C20 1.419(18) yes . .
C19 C24 1.459(17) yes . .
C20 C21 1.449(17) yes . .
C21 C22 1.423(17) yes . .
C21 C25 1.544(17) yes . .
C22 C23 1.384(18) yes . .
C23 C24 1.381(17) yes . .
C26 C27 1.420(19) yes . .
C27 C28 1.37(2) yes . .
C28 C29 1.439(18) yes . .
C29 C30 1.435(17) yes . .
C31 C32 1.573(18) yes . .
C33 C34 1.492(19) yes . .
C33 C42 1.367(17) yes . .
C34 C35 1.399(18) yes . .
C34 C52 1.462(18) yes . .
C35 C36 1.416(16) yes . .
C36 C37 1.460(18) yes . .
C36 C41 1.483(17) yes . .
C37 C38 1.42(2) yes . .
C38 C39 1.456(19) yes . .
C39 C40 1.407(18) yes . .
C40 C41 1.444(16) yes . .
C41 C42 1.510(17) yes . .
C43 C44 1.26(2) yes . .
C44 C45 1.469(19) yes . .
C45 C46 1.44(2) yes . .
C45 C50 1.42(2) yes . .
C46 C47 1.46(2) yes . .
C47 C48 1.43(2) yes . .
C48 C49 1.39(2) yes . .
C49 C50 1.47(2) yes . .
C52 C53 1.209(18) yes . .
C53 C54 1.514(17) yes . .
C54 C55 1.407(19) yes . .
C54 C59 1.44(2) yes . .
C55 C56 1.419(18) yes . .
C56 C57 1.45(2) yes . .
C57 C58 1.39(2) yes . .
C58 C59 1.39(2) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C10 O1 C11 112.4(8) yes . . .
C32 O8 C33 115.2(9) yes . . .
C48 O9 C51 114.7(11) yes . . .
C57 O10 C60 119.6(11) yes . . .
C12 N1 C13 127.5(10) yes . . .
C13 N2 C17 117.8(10) yes . . .
C17 N3 C18 129.6(11) yes . . .
O4 N4 O5 123.8(11) yes . . .
O4 N4 C23 117.5(11) yes . . .
O5 N4 C23 118.7(11) yes . . .
C25 N5 C26 128.8(10) yes . . .
C26 N6 C30 113.8(10) yes . . .
C30 N7 C31 128.8(10) yes . . .
C2 C1 C10 116.6(11) yes . . .
C2 C1 C42 120.5(11) yes . . .
C10 C1 C42 122.6(11) yes . . .
C1 C2 C3 122.4(11) yes . . .
C1 C2 C7 123.0(11) yes . . .
C3 C2 C7 114.5(11) yes . . .
C2 C3 C4 123.8(12) yes . . .
C3 C4 C5 120.4(13) yes . . .
C4 C5 C6 116.7(13) yes . . .
C5 C6 C7 123.6(12) yes . . .
C2 C7 C6 120.9(12) yes . . .
C2 C7 C8 116.3(12) yes . . .
C6 C7 C8 122.8(12) yes . . .
C7 C8 C9 121.5(12) yes . . .
C8 C9 C10 119.0(11) yes . . .
C8 C9 C43 122.2(12) yes . . .
C10 C9 C43 118.8(11) yes . . .
O1 C10 C1 117.3(10) yes . . .
O1 C10 C9 119.5(11) yes . . .
C1 C10 C9 123.2(11) yes . . .
O1 C11 C12 114.3(10) yes . . .
O2 C12 N1 127.1(12) yes . . .
O2 C12 C11 118.6(10) yes . . .
N1 C12 C11 114.1(10) yes . . .
N1 C13 N2 114.0(10) yes . . .
N1 C13 C14 121.2(11) yes . . .
N2 C13 C14 124.7(11) yes . . .
C13 C14 C15 117.2(13) yes . . .
C14 C15 C16 118.9(15) yes . . .
C15 C16 C17 117.4(13) yes . . .
N2 C17 N3 114.7(10) yes . . .
N2 C17 C16 122.5(12) yes . . .
N3 C17 C16 122.5(12) yes . . .
O3 C18 N3 121.6(12) yes . . .
O3 C18 C19 123.0(13) yes . . .
N3 C18 C19 115.4(12) yes . . .
C18 C19 C20 122.9(12) yes . . .
C18 C19 C24 120.0(11) yes . . .
C20 C19 C24 116.5(11) yes . . .
C19 C20 C21 124.4(11) yes . . .
C20 C21 C22 114.9(11) yes . . .
C20 C21 C25 122.9(10) yes . . .
C22 C21 C25 122.2(10) yes . . .
C21 C22 C23 121.6(11) yes . . .
N4 C23 C22 119.1(10) yes . . .
N4 C23 C24 117.4(11) yes . . .
C22 C23 C24 123.5(11) yes . . .
C19 C24 C23 118.9(11) yes . . .
O6 C25 N5 124.2(11) yes . . .
O6 C25 C21 120.1(10) yes . . .
N5 C25 C21 115.7(10) yes . . .
N5 C26 N6 109.8(10) yes . . .
N5 C26 C27 122.9(11) yes . . .
N6 C26 C27 127.3(12) yes . . .
C26 C27 C28 116.7(12) yes . . .
C27 C28 C29 120.1(12) yes . . .
C28 C29 C30 117.7(12) yes . . .
N6 C30 N7 113.4(10) yes . . .
N6 C30 C29 124.1(11) yes . . .
N7 C30 C29 122.4(11) yes . . .
O7 C31 N7 124.4(12) yes . . .
O7 C31 C32 117.9(11) yes . . .
N7 C31 C32 117.6(11) yes . . .
O8 C32 C31 109.7(9) yes . . .
O8 C33 C34 117.4(10) yes . . .
O8 C33 C42 120.1(11) yes . . .
C34 C33 C42 122.4(11) yes . . .
C33 C34 C35 116.1(11) yes . . .
C33 C34 C52 122.5(11) yes . . .
C35 C34 C52 121.4(11) yes . . .
C34 C35 C36 124.9(12) yes . . .
C35 C36 C37 124.5(11) yes . . .
C35 C36 C41 119.1(11) yes . . .
C37 C36 C41 116.1(10) yes . . .
C36 C37 C38 123.8(11) yes . . .
C37 C38 C39 117.7(12) yes . . .
C38 C39 C40 121.5(11) yes . . .
C39 C40 C41 120.7(11) yes . . .
C36 C41 C40 120.0(10) yes . . .
C36 C41 C42 116.2(10) yes . . .
C40 C41 C42 123.7(10) yes . . .
C1 C42 C33 123.1(11) yes . . .
C1 C42 C41 116.0(10) yes . . .
C33 C42 C41 120.8(11) yes . . .
C9 C43 C44 167.4(14) yes . . .
C43 C44 C45 176.2(13) yes . . .
C44 C45 C46 120.3(13) yes . . .
C44 C45 C50 118.7(12) yes . . .
C46 C45 C50 120.9(12) yes . . .
C45 C46 C47 119.7(12) yes . . .
C46 C47 C48 115.7(13) yes . . .
O9 C48 C47 110.3(13) yes . . .
O9 C48 C49 122.6(13) yes . . .
C47 C48 C49 127.1(14) yes . . .
C48 C49 C50 115.8(13) yes . . .
C45 C50 C49 120.8(13) yes . . .
C34 C52 C53 176.0(13) yes . . .
C52 C53 C54 173.8(14) yes . . .
C53 C54 C55 122.5(12) yes . . .
C53 C54 C59 120.3(12) yes . . .
C55 C54 C59 117.2(11) yes . . .
C54 C55 C56 123.1(13) yes . . .
C55 C56 C57 117.9(12) yes . . .
O10 C57 C56 124.8(12) yes . . .
O10 C57 C58 116.5(13) yes . . .
C56 C57 C58 118.7(12) yes . . .
C57 C58 C59 122.6(14) yes . . .
C54 C59 C58 120.5(13) yes . . .
Cl71 C71 Cl72 112.8(11) yes . . .
Cl71 C71 Cl73 103.0(9) yes . . .
Cl72 C71 Cl73 102.7(9) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        'chemosensor S2'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
